ergo
basis_func_pair_list.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef BASIS_FUNC_PAIR_LIST_HEADER
39 #define BASIS_FUNC_PAIR_LIST_HEADER
40 
41 #include <vector>
42 
43 #include "realtype.h"
44 #include "integral_info.h"
45 #include "basisinfo.h"
46 
47 typedef struct
48 {
49  int index_1;
50  int index_2;
52 
53 int
55  const IntegralInfo & integralInfo,
56  ergo_real threshold,
57  ergo_real maxDensityMatrixElement,
58  std::vector<basis_func_index_pair_struct> & resultList);
59 
60 
61 #endif
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
IntegratorWithMemory
Definition: integrals_2el_repeating.h:59
integrals_2el_single.h
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
get_basis_func_pair_list_2el
int get_basis_func_pair_list_2el(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real maxDensityMatrixElement, std::vector< basis_func_index_pair_struct > &resultList)
Definition: basis_func_pair_list.cc:119
DistributionSpecStruct
Definition: basisinfo.h:50
basis_func_extent.h
Code for determining extent of basis functions, for 2-electron integral evaluation.
memorymanag.h
Memory allocation/deallocation routines.
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
box_system.h
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
BasisInfoStruct
Definition: basisinfo.h:112
get_product_simple_primitives
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
basis_func_index_pair_struct
Definition: basis_func_pair_list.h:48
get_basis_func_pair_list_2el
int get_basis_func_pair_list_2el(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real maxDensityMatrixElement, std::vector< basis_func_index_pair_struct > &resultList)
Definition: basis_func_pair_list.cc:119
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
box_item_struct
Definition: box_system.h:46
basis_func_index_pair_struct::index_2
int index_2
Definition: basis_func_pair_list.h:50
POLY_PRODUCT_MAX_DISTRS
const int POLY_PRODUCT_MAX_DISTRS
Definition: integrals_general.h:48
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
compute_extent_for_all_basis_funcs_2el
int compute_extent_for_all_basis_funcs_2el(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ergo_real maxAbsDensMatElement)
Definition: basis_func_extent.cc:125
IntegratorWithMemory::do_2e_integral
ergo_real do_2e_integral(const DistributionSpecStruct *psi)
Definition: integrals_2el_repeating.cc:90
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
basisinfo.h
Code for setting up basis functions starting from shells.
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
BasisFuncStruct::centerCoords
Vector3D centerCoords
Definition: basisinfo.h:90
get_maxLimitingFactor
static int get_maxLimitingFactor(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const ergo_real *basisFuncExtentList, ergo_real *result_maxLimitingFactor, const BoxSystem &boxSystem, const box_item_struct *itemList)
Definition: basis_func_pair_list.cc:55
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
integrals_2el_repeating.h
Functionality for keeping track of certain kinds of integrals that are computed repeatedly,...
basis_func_pair_list.h
Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.
BoxSystem
Definition: box_system.h:71
BoxSystem::get_items_near_point
int get_items_near_point(const box_item_struct *itemList, const ergo_real *coords, ergo_real distance, int *resultOrgIndexList) const
Goes through existning box system to find all items within specified distance from given reference po...
Definition: box_system.cc:430
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
basis_func_index_pair_struct::index_1
int index_1
Definition: basis_func_pair_list.h:49
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
output.h
Functionality for writing output messages to a text file.
BoxSystem::create_box_system
int create_box_system(box_item_struct *itemList, int noOfItems, ergo_real toplevelBoxSize)
Creates the box system.
Definition: box_system.cc:74